InChI key
PBKONEOXTCPAFI-UHFFFAOYSA-N
InChI
1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
SMILES string
Clc1ccc(Cl)c(Cl)c1
vapor density
>6 (vs air)
vapor pressure
1 mmHg ( 40 °C)
assay
≥99%
autoignition temp.
1060 °F
expl. lim.
6.6 %, 150 °F
refractive index
n20/D 1.571 (lit.)
bp
214 °C (lit.)
mp
16 °C (lit.)
density
1.454 g/mL at 25 °C (lit.)
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A A Toropov et al.
European journal of medicinal chemistry, 43(4), 714-740 (2007-07-17)
Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the
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